APOFMYGEZMKIEN-UHFFFAOYSA-N

C₁₅H₂₀N₂O₆ — CID 66652442

About APOFMYGEZMKIEN-UHFFFAOYSA-N

APOFMYGEZMKIEN-UHFFFAOYSA-N (PubChem CID 66652442) has the molecular formula C₁₅H₂₀N₂O₆ and a molecular weight of 324.33 g/mol. Its IUPAC name is [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate.

Molecular Properties

• Compound Name: APOFMYGEZMKIEN-UHFFFAOYSA-N
• PubChem CID: 66652442
• Molecular Formula: C₁₅H₂₀N₂O₆
• Molecular Weight: 324.33 g/mol
• Exact Mass: 324.13
• IUPAC Name: [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate
• SMILES: CCC1(O)C(C)OC(c2ccncc2[N+](=O)[O-])CC1OC(C)=O
• InChI: InChI=1S/C15H20N2O6/c1-4-15(19)9(2)22-13(7-14(15)23-10(3)18)11-5-6-16-8-12(11)17(20)21/h5-6,8-9,13-14,19H,4,7H2,1-3H3
• InChIKey: APOFMYGEZMKIEN-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 111.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.33
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of APOFMYGEZMKIEN-UHFFFAOYSA-N?

The IUPAC name of APOFMYGEZMKIEN-UHFFFAOYSA-N (CID 66652442) is [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate.

What is the SMILES notation for APOFMYGEZMKIEN-UHFFFAOYSA-N?

The canonical SMILES for APOFMYGEZMKIEN-UHFFFAOYSA-N is CCC1(O)C(C)OC(c2ccncc2[N+](=O)[O-])CC1OC(C)=O.

What is the InChIKey of APOFMYGEZMKIEN-UHFFFAOYSA-N?

The InChIKey is APOFMYGEZMKIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-4-15(19)9(2)22-13(7-14(15)23-10(3)18)11-5-6-16-8-12(11)17(20)21/h5-6,8-9,13-14,19H,4,7H2,1-3H3.

What are the key properties of APOFMYGEZMKIEN-UHFFFAOYSA-N?

APOFMYGEZMKIEN-UHFFFAOYSA-N has a molecular weight of 324.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for APOFMYGEZMKIEN-UHFFFAOYSA-N is sourced from PubChem (CID 66652442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66652442 — identifiers, structure, computed properties (public domain)

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